Compound Detail
CHEMBL5192262
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(C)cc(-c3cccs3)cc2C)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5192262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZILWINTBSFXNQ-BFLUCZKCSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
484.7
MW (Da)
4.98
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.32
EC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.32 | 8.3233 | 0.5 | 3 |
| Neuraminidase CHEMBL2051 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 7.7 | 5.7167 | 20.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.48 | nM | 9.32 | Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... | 35939763 |
| Neuraminidase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as... | 35939763 |
| Unchecked | IC50 | = | 0.7 | nM | 9.15 | Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... | 35939763 |
| Influenza A virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against Influenza A virus A/PR/8/1934 (H1N1) infected in MDCK... | 35939763 |
| Unchecked | IC50 | = | 317.0 | nM | 6.5 | Inhibition of Influenza A virus A/Aichi/2/1968 (H3N2) neuraminidase using MUNANA... | 35939763 |
| Influenza A virus | EC50 | = | 16050.0 | nM | 4.79 | Antiviral activity against Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) in... | 35939763 |
| Influenza A virus | EC50 | = | 22130.0 | nM | 4.66 | Antiviral activity against Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) i... | 35939763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35939763 | 10.1021/acs.jmedchem.1c01970 | Unchecked | 4 |
| 35939763 | 10.1021/acs.jmedchem.1c01970 | Influenza A virus | 4 |
| 35939763 | 10.1021/acs.jmedchem.1c01970 | Neuraminidase | 1 |
| 35939763 | 10.1021/acs.jmedchem.1c01970 | Human immunodeficiency virus type 1 integrase | 1 |
| 35939763 | 10.1021/acs.jmedchem.1c01970 | Fibroblast | 1 |
| 35939763 | 10.1021/acs.jmedchem.1c01970 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine